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CAS 6961-12-2 2H-BenziMidazol-2-one, 1,3-dihydro-1-(4-piperidinyl)-, Monohydrochloride molecular structure lightbox
CAS RN: 6961-12-2

2H-BenziMidazol-2-one, 1,3-dihydro-1-(4-piperidinyl)-, Monohydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260303 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS6961-12-2
  • Purity/Analytical Methods: >99.0%
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6961-12-2 / 3-piperidin-4-yl-1H-benzimidazol-2-one;hydrochloride

Standard CAS: 6961-12-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6961-12-2
Multi CAS
Yes
Molecular Formula
C12H16CLN3O
Molecular Weight
253.730000
Exact Mass
253.098190
InChI
InChI=1S/C12H15N3O.ClH/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9;/h1-4,9,13H,5-8H2,(H,14,16);1H
InChIKey
PQQACCWSEYIFQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.95
TPSA
49.82

LogP / Solubility

WLOGP
1.68
MLOGP
1.48
XLogP3
1.68
Consensus LogP
1.61
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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